MMsINC Database Search


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MMsINC code: MMs00576049

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C(=O)Nc1n(nc(c1)C)Cc1ccccc1

InChI:

InChI=1/C18H16FN3O/c1-13-11-17(20-18(23)15-7-9-16(19)10-8-15)22(21-13)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3249 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -4.37245	SlogP: 3.89762	Reactive groups: 0

Topological Properties
Globularity: 0.0825175	Sterimol/B1: 2.23866	Sterimol/B2: 2.99721	Sterimol/B3: 4.26166
Sterimol/B4: 9.73882	Sterimol/L: 14.7025

Surface and Volume Properties
Accessible surface: 558.103	Positive charged surface: 296.365	Negative charged surface: 261.739	Volume: 295
Hydrophobic surface: 506.73	Hydrophilic surface: 51.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.